Hi, I am trying to simulate thermalization of Nylon 6 polymer in LAMMPS thermalisation module , I have connected this module to already created structure module. On clicking "Optimisation for a lot o...
Hi, Am currently doing a project that involves designing a robotic arm which picks and places medical surgical instruments. I am trying to design it so that the gripper can be as universally ...
Hi all, I seem to have a really hard time getting some rare earth oxides or pure metals to converge, especially Sm, Er, and Ho. I've already tried different kpoints and increasing the ecutrho bu...
Looking for something as close as possible to Materials Project elastic moduli (specifically bulk modulus). E.g. https://materialsproject.org/materials/mp-723/
I see an example about calculating the dielectric constants of Nylon 6(n=20) in the Blog(https://www.materialssquare.com/blog/matsq-tip-lammps-polymer-md-dielectric-const-en). The dielectric is so acc...
I noticed that after every geometry optimization the enthalpy, entropy and free energy is always positive. is this a bug? for example:https://www.materialssquare.com/work/29076 acetone has a positive...
I did a NEB simulation of a 20 atom big molecule getting protonated and after 3 minutes it was suprisingly done but i didnt get any structures and the image where the energy curve of the structures be...
If a surface is made to have zero force (and its velocity is also zero) with the fix setforce command, do the forces between the atoms on this surface and other atoms still exist?
Dears I tried to draw structure of polydimethylsiloxane then convert it to lammps.data but I don't know why it don't contain bond, angle and dihedral information, so material squrare ...
I am interested in spinel oxides or perovskite oxides in which several solid phases are mixed. Also, these materials are of great interest in general variety of research/industrial fields such as ther...